============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 12 0.900 6.258 -29.812 19.051 -99.200 -91.000 PHE 20 1.000 0.540 -11.963 3.440 -99.200 -91.000 HIS 23 0.900 0.385 -2.054 11.984 -99.200 -91.000 PHE 29 1.000 5.579 11.191 2.000 -99.200 -91.000 PHE 45 1.000 -7.008 8.781 -0.381 -99.200 -91.000 TYR 48 0.840 -2.365 -2.326 0.012 -99.200 -91.000 PHE 50 1.000 -2.716 -10.860 0.551 -99.200 -91.000 TYR 51 0.840 -4.808 -15.206 -3.464 -99.200 -91.000 PHE 53 1.000 -9.792 -12.204 -0.229 -99.200 -91.000 HIS 65 0.900 8.391 12.623 8.572 -99.200 -91.000 TYR 68 0.840 -0.491 5.657 6.313 -99.200 -91.000 PHE 70 1.000 -6.352 -1.107 8.128 -99.200 -91.000 TYR 74 0.840 -9.975 -9.100 4.372 -99.200 -91.000 HIS 77 0.900 -9.634 -21.119 -0.241 -99.200 -91.000 PHE 82 1.000 0.150 -15.956 0.515 -99.200 -91.000 TYR 85 0.840 0.369 -13.338 -4.216 -99.200 -91.000 HIS 96 0.900 -5.564 8.007 -4.281 -99.200 -91.000 TYR 99 0.840 -5.243 17.115 -5.434 -99.200 -91.000 TYR 103 0.840 -10.802 13.446 -4.410 -99.200 -91.000 PHE 113 1.000 4.841 -8.147 0.786 -99.200 -91.000 HIS 114 0.900 12.302 -9.556 -3.874 -99.200 -91.000 PHE 124 1.000 11.698 -6.933 11.299 -99.200 -91.000 PHE 139 1.000 6.213 11.555 -4.167 -99.200 -91.000 TYR 144 0.840 5.892 -3.107 2.837 -99.200 -91.000 TRP 145 1.040 4.138 -5.266 10.766 -99.200 -91.000 TRP6 145 1.020 3.317 -7.275 11.690 -99.200 -91.000 PHE 146 1.000 6.302 -9.981 4.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrbA12 GLY 588 HA2 -0.01 -0.06 0.11 -0.51 4.01 3.54 2yrbA12 GLY 588 HA3 -0.01 0.01 0.13 -0.51 4.01 3.63 2yrbA12 SER 589 H -0.01 0.11 0.04 -0.55 8.46 8.06 2yrbA12 SER 589 HA -0.01 0.05 0.34 -0.75 4.49 4.12 2yrbA12 SER 589 HB2 -0.01 -0.07 0.16 -0.04 3.95 3.99 2yrbA12 SER 589 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 2yrbA12 SER 590 H -0.01 0.02 -0.10 -0.55 8.46 7.82 2yrbA12 SER 590 HA -0.01 0.05 0.52 -0.75 4.49 4.28 2yrbA12 SER 590 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.92 2yrbA12 SER 590 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 2yrbA12 GLY 591 H -0.02 0.15 0.26 -0.55 8.43 8.28 2yrbA12 GLY 591 HA2 -0.02 0.16 0.82 -0.51 4.01 4.46 2yrbA12 GLY 591 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2yrbA12 SER 592 H -0.02 0.25 0.19 -0.55 8.46 8.33 2yrbA12 SER 592 HA -0.02 0.15 0.72 -0.75 4.49 4.59 2yrbA12 SER 592 HB2 -0.03 -0.11 0.08 -0.04 3.95 3.84 2yrbA12 SER 592 HB3 -0.03 0.07 -0.25 -0.04 3.93 3.68 2yrbA12 SER 593 H -0.02 0.07 0.12 -0.55 8.46 8.08 2yrbA12 SER 593 HA -0.02 0.25 0.97 -0.75 4.49 4.94 2yrbA12 SER 593 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 2yrbA12 SER 593 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.86 2yrbA12 GLY 594 H -0.03 0.10 0.11 -0.55 8.43 8.07 2yrbA12 GLY 594 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 2yrbA12 GLY 594 HA3 -0.02 0.19 0.89 -0.51 4.01 4.55 2yrbA12 ASP 595 H -0.03 0.33 0.16 -0.55 8.40 8.31 2yrbA12 ASP 595 HA -0.03 0.11 0.55 -0.75 4.63 4.51 2yrbA12 ASP 595 HB2 -0.03 -0.01 -0.09 -0.04 2.71 2.54 2yrbA12 ASP 595 HB3 -0.03 -0.03 0.04 -0.04 2.70 2.64 2yrbA12 GLU 596 H -0.03 0.24 0.11 -0.55 8.60 8.37 2yrbA12 GLU 596 HA -0.03 0.13 0.70 -0.75 4.29 4.33 2yrbA12 GLU 596 HB2 -0.03 0.04 0.01 -0.04 2.09 2.07 2yrbA12 GLU 596 HB3 -0.02 0.05 -0.24 -0.04 1.99 1.74 2yrbA12 GLU 596 HG2 -0.02 -0.05 0.08 -0.04 2.34 2.30 2yrbA12 GLU 596 HG3 -0.02 0.00 -0.12 -0.04 2.34 2.16 2yrbA12 THR 597 H -0.05 0.29 0.15 -0.55 8.28 8.13 2yrbA12 THR 597 HA -0.04 0.14 0.76 -0.75 4.39 4.50 2yrbA12 THR 597 HB -0.03 0.03 -0.21 -0.04 4.32 4.06 2yrbA12 THR 597 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 2yrbA12 ILE 598 H -0.05 0.10 0.10 -0.55 8.25 7.85 2yrbA12 ILE 598 HA -0.17 0.21 0.85 -0.75 4.18 4.32 2yrbA12 ILE 598 HB 0.01 -0.05 0.17 -0.04 1.89 1.98 2yrbA12 ILE 598 HG12 -0.03 -0.08 -0.10 -0.04 1.49 1.24 2yrbA12 ILE 598 HG13 0.00 0.03 -0.01 -0.04 1.21 1.20 2yrbA12 ILE 598 HG23 0.05 0.01 -0.05 -0.04 0.93 0.90 2yrbA12 ILE 598 HD13 -0.03 0.02 -0.06 -0.04 0.88 0.77 2yrbA12 HIS 599 H 0.01 0.12 0.10 -0.55 8.41 8.09 2yrbA12 HIS 599 HA -0.00 0.09 0.53 -0.75 4.63 4.49 2yrbA12 HIS 599 HB2 -0.00 -0.06 -0.06 -0.04 3.26 3.10 2yrbA12 HIS 599 HB3 -0.00 0.07 -0.05 -0.04 3.20 3.18 2yrbA12 HIS 599 HD2 -0.00 -0.06 0.11 -0.04 6.97 6.98 2yrbA12 HIS 599 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.67 2yrbA12 LEU 600 H 0.08 0.16 0.10 -0.55 8.37 8.16 2yrbA12 LEU 600 HA 0.03 0.05 0.59 -0.75 4.35 4.26 2yrbA12 LEU 600 HB2 0.03 -0.00 0.14 -0.04 1.64 1.77 2yrbA12 LEU 600 HB3 0.02 0.06 -0.04 -0.04 1.64 1.64 2yrbA12 LEU 600 HG 0.00 0.04 0.02 -0.04 1.64 1.66 2yrbA12 LEU 600 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2yrbA12 LEU 600 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.75 2yrbA12 GLU 601 H 0.02 0.13 0.22 -0.55 8.60 8.43 2yrbA12 GLU 601 HA 0.02 0.18 0.91 -0.75 4.29 4.65 2yrbA12 GLU 601 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 2yrbA12 GLU 601 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 2yrbA12 GLU 601 HG2 0.01 -0.11 -0.25 -0.04 2.34 1.95 2yrbA12 GLU 601 HG3 0.01 0.11 -0.03 -0.04 2.34 2.39 2yrbA12 ARG 602 H 0.01 0.15 0.17 -0.55 8.46 8.24 2yrbA12 ARG 602 HA 0.02 0.12 0.72 -0.75 4.34 4.45 2yrbA12 ARG 602 HB2 0.01 0.00 0.07 -0.04 1.90 1.95 2yrbA12 ARG 602 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 2yrbA12 ARG 602 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 2yrbA12 ARG 602 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 2yrbA12 ARG 602 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 2yrbA12 ARG 602 HD3 0.01 0.01 -0.02 -0.04 3.22 3.19 2yrbA12 GLY 603 H 0.02 0.24 0.13 -0.55 8.43 8.28 2yrbA12 GLY 603 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 2yrbA12 GLY 603 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 2yrbA12 GLU 604 H 0.03 0.09 -0.15 -0.55 8.60 8.03 2yrbA12 GLU 604 HA 0.07 0.09 0.38 -0.75 4.29 4.07 2yrbA12 GLU 604 HB2 0.03 0.19 -0.19 -0.04 2.09 2.08 2yrbA12 GLU 604 HB3 0.05 0.03 -0.08 -0.04 1.99 1.96 2yrbA12 GLU 604 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.33 2yrbA12 GLU 604 HG3 0.04 -0.09 -0.01 -0.04 2.34 2.25 2yrbA12 ASN 605 H 0.09 0.20 0.11 -0.55 8.53 8.38 2yrbA12 ASN 605 HA 0.06 0.13 0.82 -0.75 4.76 5.02 2yrbA12 ASN 605 HB2 0.14 0.30 0.27 -0.04 2.88 3.55 2yrbA12 ASN 605 HB3 0.10 -0.03 0.01 -0.04 2.79 2.83 2yrbA12 ASN 605 HD21 0.10 -0.19 0.23 -0.04 7.03 7.13 2yrbA12 ASN 605 HD22 0.07 -0.02 -0.08 -0.04 7.74 7.68 2yrbA12 LEU 606 H 0.06 0.43 0.09 -0.55 8.37 8.40 2yrbA12 LEU 606 HA 0.06 0.17 1.08 -0.75 4.35 4.90 2yrbA12 LEU 606 HB2 0.01 -0.03 -0.11 -0.04 1.64 1.47 2yrbA12 LEU 606 HB3 0.00 0.13 0.09 -0.04 1.64 1.82 2yrbA12 LEU 606 HG -0.07 0.01 -0.33 -0.04 1.64 1.21 2yrbA12 LEU 606 HD13 -0.05 0.04 -0.19 -0.04 0.93 0.68 2yrbA12 LEU 606 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.73 2yrbA12 PHE 607 H 0.12 0.39 0.26 -0.55 8.34 8.55 2yrbA12 PHE 607 HA -0.09 0.32 1.07 -0.75 4.62 5.16 2yrbA12 PHE 607 HB2 0.26 -0.01 -0.03 -0.04 3.15 3.33 2yrbA12 PHE 607 HB3 -0.50 0.00 0.03 -0.04 3.06 2.56 2yrbA12 PHE 607 HD2 -0.82 -0.00 -0.15 -0.04 7.28 6.27 2yrbA12 PHE 607 HE2 0.09 -0.02 -0.16 -0.04 7.38 7.25 2yrbA12 PHE 607 HZ -0.45 -0.03 -0.12 -0.04 7.32 6.68 2yrbA12 GLU 608 H -0.78 0.29 0.25 -0.55 8.60 7.82 2yrbA12 GLU 608 HA -0.38 0.20 0.84 -0.75 4.29 4.20 2yrbA12 GLU 608 HB2 -0.33 0.05 -0.01 -0.04 2.09 1.76 2yrbA12 GLU 608 HB3 -0.26 -0.06 -0.15 -0.04 1.99 1.48 2yrbA12 GLU 608 HG2 -0.24 0.00 -0.10 -0.04 2.34 1.96 2yrbA12 GLU 608 HG3 -0.41 0.02 0.13 -0.04 2.34 2.04 2yrbA12 ILE 609 H -0.34 0.27 0.14 -0.55 8.25 7.76 2yrbA12 ILE 609 HA -0.55 0.24 1.00 -0.75 4.18 4.11 2yrbA12 ILE 609 HB -0.04 0.02 0.06 -0.04 1.89 1.90 2yrbA12 ILE 609 HG12 0.09 -0.01 -0.16 -0.04 1.49 1.37 2yrbA12 ILE 609 HG13 -0.43 0.02 -0.29 -0.04 1.21 0.47 2yrbA12 ILE 609 HG23 -0.05 -0.00 -0.26 -0.04 0.93 0.58 2yrbA12 ILE 609 HD13 -0.13 0.01 -0.20 -0.04 0.88 0.52 2yrbA12 HIS 610 H -0.81 0.41 0.16 -0.55 8.41 7.62 2yrbA12 HIS 610 HA -0.21 0.47 1.01 -0.75 4.63 5.15 2yrbA12 HIS 610 HB2 -0.25 -0.05 -0.05 -0.04 3.26 2.88 2yrbA12 HIS 610 HB3 -0.68 -0.00 0.15 -0.04 3.20 2.62 2yrbA12 HIS 610 HD2 0.58 -0.14 -0.23 -0.04 6.97 7.13 2yrbA12 HIS 610 HE1 0.15 0.17 -0.23 -0.04 7.75 7.80 2yrbA12 ILE 611 H -0.09 0.35 0.12 -0.55 8.25 8.08 2yrbA12 ILE 611 HA 0.18 0.01 0.55 -0.75 4.18 4.17 2yrbA12 ILE 611 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 2yrbA12 ILE 611 HG12 0.10 0.08 -0.04 -0.04 1.49 1.59 2yrbA12 ILE 611 HG13 0.03 0.01 -0.06 -0.04 1.21 1.15 2yrbA12 ILE 611 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 2yrbA12 ILE 611 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.77 2yrbA12 ASN 612 H 0.33 0.24 0.34 -0.55 8.53 8.89 2yrbA12 ASN 612 HA 0.34 0.04 0.42 -0.75 4.76 4.80 2yrbA12 ASN 612 HB2 0.41 0.01 0.06 -0.04 2.88 3.32 2yrbA12 ASN 612 HB3 0.25 -0.03 0.12 -0.04 2.79 3.08 2yrbA12 ASN 612 HD21 0.19 -0.01 -0.04 -0.04 7.03 7.13 2yrbA12 ASN 612 HD22 0.12 0.00 -0.05 -0.04 7.74 7.77 2yrbA12 LYS 613 H 0.21 0.34 0.21 -0.55 8.42 8.63 2yrbA12 LYS 613 HA 0.28 -0.02 0.38 -0.75 4.32 4.21 2yrbA12 LYS 613 HB2 0.04 0.32 0.13 -0.04 1.87 2.32 2yrbA12 LYS 613 HB3 0.10 0.12 -0.12 -0.04 1.79 1.85 2yrbA12 LYS 613 HG2 0.11 -0.15 -0.12 -0.04 1.46 1.26 2yrbA12 LYS 613 HG3 0.07 -0.02 -0.37 -0.04 1.46 1.10 2yrbA12 LYS 613 HD2 0.08 0.15 -0.11 -0.04 1.69 1.77 2yrbA12 LYS 613 HD3 0.09 -0.02 -0.12 -0.04 1.68 1.58 2yrbA12 LYS 613 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 2yrbA12 LYS 613 HE3 0.07 -0.07 -0.10 -0.04 2.99 2.85 2yrbA12 VAL 614 H 0.08 0.26 0.12 -0.55 8.24 8.15 2yrbA12 VAL 614 HA -0.03 0.02 1.06 -0.75 4.13 4.43 2yrbA12 VAL 614 HB 0.20 -0.08 -0.03 -0.04 2.12 2.17 2yrbA12 VAL 614 HG13 0.03 0.02 0.06 -0.04 0.97 1.04 2yrbA12 VAL 614 HG23 -0.37 0.05 -0.17 -0.04 0.95 0.41 2yrbA12 THR 615 H -0.17 0.56 0.42 -0.55 8.28 8.54 2yrbA12 THR 615 HA -0.23 0.15 0.81 -0.75 4.39 4.37 2yrbA12 THR 615 HB -0.08 -0.04 0.14 -0.04 4.32 4.31 2yrbA12 THR 615 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 2yrbA12 PHE 616 H -0.16 0.20 0.23 -0.55 8.34 8.07 2yrbA12 PHE 616 HA -0.06 0.17 1.10 -0.75 4.62 5.08 2yrbA12 PHE 616 HB2 -0.22 -0.01 0.07 -0.04 3.15 2.95 2yrbA12 PHE 616 HB3 -0.16 -0.03 0.09 -0.04 3.06 2.92 2yrbA12 PHE 616 HD2 -0.17 0.20 0.09 -0.04 7.28 7.36 2yrbA12 PHE 616 HE2 0.13 0.03 -0.05 -0.04 7.38 7.46 2yrbA12 PHE 616 HZ 0.10 -0.06 -0.12 -0.04 7.32 7.21 2yrbA12 SER 617 H 0.10 0.45 0.16 -0.55 8.46 8.61 2yrbA12 SER 617 HA 0.05 0.18 0.86 -0.75 4.49 4.83 2yrbA12 SER 617 HB2 0.03 0.35 0.02 -0.04 3.95 4.32 2yrbA12 SER 617 HB3 0.02 -0.12 0.07 -0.04 3.93 3.87 2yrbA12 SER 618 H 0.03 0.22 0.17 -0.55 8.46 8.33 2yrbA12 SER 618 HA 0.01 0.03 0.34 -0.75 4.49 4.12 2yrbA12 SER 618 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2yrbA12 SER 618 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2yrbA12 GLU 619 H -0.01 0.01 -0.55 -0.55 8.60 7.51 2yrbA12 GLU 619 HA -0.02 0.03 0.31 -0.75 4.29 3.86 2yrbA12 GLU 619 HB2 -0.03 0.17 0.12 -0.04 2.09 2.30 2yrbA12 GLU 619 HB3 -0.04 0.00 -0.05 -0.04 1.99 1.86 2yrbA12 GLU 619 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2yrbA12 GLU 619 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 2yrbA12 VAL 620 H -0.16 0.29 0.05 -0.55 8.24 7.86 2yrbA12 VAL 620 HA -0.23 0.04 0.49 -0.75 4.13 3.67 2yrbA12 VAL 620 HB -0.54 -0.00 0.02 -0.04 2.12 1.56 2yrbA12 VAL 620 HG13 -1.17 -0.00 0.10 -0.04 0.97 -0.15 2yrbA12 VAL 620 HG23 -0.26 0.07 0.14 -0.04 0.95 0.86 2yrbA12 LEU 621 H -0.11 0.32 -0.18 -0.55 8.37 7.85 2yrbA12 LEU 621 HA -0.10 0.03 0.33 -0.75 4.35 3.86 2yrbA12 LEU 621 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.68 2yrbA12 LEU 621 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 2yrbA12 LEU 621 HG -0.00 0.17 -0.58 -0.04 1.64 1.19 2yrbA12 LEU 621 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.81 2yrbA12 LEU 621 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 2yrbA12 GLN 622 H -0.03 0.65 0.00 -0.55 8.47 8.54 2yrbA12 GLN 622 HA -0.02 -0.08 0.37 -0.75 4.36 3.89 2yrbA12 GLN 622 HB2 -0.02 0.19 0.10 -0.04 2.15 2.37 2yrbA12 GLN 622 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 2yrbA12 GLN 622 HG2 -0.01 -0.07 0.07 -0.04 2.40 2.35 2yrbA12 GLN 622 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 2yrbA12 GLN 622 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 2yrbA12 GLN 622 HE22 0.00 -0.00 0.02 -0.04 7.69 7.66 2yrbA12 ALA 623 H -0.06 0.32 -0.31 -0.55 8.40 7.81 2yrbA12 ALA 623 HA -0.03 -0.06 0.33 -0.75 4.34 3.83 2yrbA12 ALA 623 HB3 -0.06 -0.02 0.15 -0.04 1.41 1.44 2yrbA12 SER 624 H -0.07 0.45 -0.22 -0.55 8.46 8.08 2yrbA12 SER 624 HA -0.03 -0.03 0.47 -0.75 4.49 4.15 2yrbA12 SER 624 HB2 -0.08 -0.10 0.10 -0.04 3.95 3.83 2yrbA12 SER 624 HB3 -0.05 0.01 0.22 -0.04 3.93 4.07 2yrbA12 GLY 625 H -0.03 0.32 0.07 -0.55 8.43 8.25 2yrbA12 GLY 625 HA2 -0.01 -0.11 0.43 -0.51 4.01 3.80 2yrbA12 GLY 625 HA3 -0.01 0.17 0.55 -0.51 4.01 4.21 2yrbA12 ASP 626 H -0.00 0.10 0.12 -0.55 8.40 8.06 2yrbA12 ASP 626 HA 0.00 -0.03 0.30 -0.75 4.63 4.14 2yrbA12 ASP 626 HB2 0.00 -0.05 -0.05 -0.04 2.71 2.57 2yrbA12 ASP 626 HB3 0.00 0.16 0.00 -0.04 2.70 2.82 2yrbA12 LYS 627 H -0.01 0.03 -0.77 -0.55 8.42 7.11 2yrbA12 LYS 627 HA 0.00 0.09 0.69 -0.75 4.32 4.35 2yrbA12 LYS 627 HB2 -0.01 0.06 -0.25 -0.04 1.87 1.64 2yrbA12 LYS 627 HB3 0.00 -0.08 -0.12 -0.04 1.79 1.55 2yrbA12 LYS 627 HG2 0.00 0.09 -0.05 -0.04 1.46 1.46 2yrbA12 LYS 627 HG3 -0.00 0.35 -0.21 -0.04 1.46 1.56 2yrbA12 LYS 627 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 2yrbA12 LYS 627 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 2yrbA12 LYS 627 HE2 -0.00 0.11 0.00 -0.04 2.99 3.06 2yrbA12 LYS 627 HE3 0.00 -0.08 0.00 -0.04 2.99 2.87 2yrbA12 GLU 628 H 0.01 0.20 0.04 -0.55 8.60 8.30 2yrbA12 GLU 628 HA -0.03 0.23 0.91 -0.75 4.29 4.65 2yrbA12 GLU 628 HB2 0.02 -0.09 -0.04 -0.04 2.09 1.94 2yrbA12 GLU 628 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 2yrbA12 GLU 628 HG2 0.02 0.01 0.11 -0.04 2.34 2.43 2yrbA12 GLU 628 HG3 0.02 -0.02 -0.13 -0.04 2.34 2.18 2yrbA12 PRO 629 HA 0.02 0.05 0.41 -0.51 4.44 4.41 2yrbA12 PRO 629 HB2 -0.03 0.02 -0.13 -0.04 2.28 2.10 2yrbA12 PRO 629 HB3 -0.03 0.04 0.02 -0.04 2.02 2.02 2yrbA12 PRO 629 HG2 -0.24 0.05 0.02 -0.04 2.03 1.82 2yrbA12 PRO 629 HG3 -0.23 0.05 0.00 -0.04 2.03 1.80 2yrbA12 PRO 629 HD2 -0.12 0.02 0.18 -0.04 3.68 3.73 2yrbA12 PRO 629 HD3 -0.09 0.26 0.09 -0.04 3.65 3.87 2yrbA12 VAL 630 H 0.06 0.16 0.18 -0.55 8.24 8.08 2yrbA12 VAL 630 HA 0.08 0.24 0.93 -0.75 4.13 4.63 2yrbA12 VAL 630 HB 0.08 -0.01 0.19 -0.04 2.12 2.34 2yrbA12 VAL 630 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 2yrbA12 VAL 630 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 2yrbA12 THR 631 H 0.14 0.35 0.21 -0.55 8.28 8.43 2yrbA12 THR 631 HA 0.21 0.14 0.93 -0.75 4.39 4.92 2yrbA12 THR 631 HB -0.04 0.23 0.10 -0.04 4.32 4.56 2yrbA12 THR 631 HG23 0.07 -0.00 -0.46 -0.04 1.22 0.79 2yrbA12 PHE 632 H -0.30 0.40 0.25 -0.55 8.34 8.12 2yrbA12 PHE 632 HA 0.10 0.14 0.67 -0.75 4.62 4.78 2yrbA12 PHE 632 HB2 -0.03 0.09 -0.04 -0.04 3.15 3.13 2yrbA12 PHE 632 HB3 0.02 0.04 -0.19 -0.04 3.06 2.89 2yrbA12 PHE 632 HD2 -0.03 -0.03 -0.24 -0.04 7.28 6.94 2yrbA12 PHE 632 HE2 0.17 -0.00 -0.17 -0.04 7.38 7.34 2yrbA12 PHE 632 HZ 0.14 -0.01 -0.11 -0.04 7.32 7.30 2yrbA12 CYS 633 H 0.03 0.19 0.12 -0.55 8.50 8.29 2yrbA12 CYS 633 HA -0.19 0.24 0.97 -0.75 4.58 4.85 2yrbA12 CYS 633 HB2 -0.17 -0.00 0.06 -0.04 2.97 2.81 2yrbA12 CYS 633 HB3 -0.05 0.00 -0.09 -0.04 2.97 2.79 2yrbA12 THR 634 H -0.00 0.36 0.22 -0.55 8.28 8.31 2yrbA12 THR 634 HA 0.12 0.24 0.94 -0.75 4.39 4.93 2yrbA12 THR 634 HB 0.11 -0.02 -0.04 -0.04 4.32 4.34 2yrbA12 THR 634 HG23 0.27 0.03 -0.28 -0.04 1.22 1.20 2yrbA12 TYR 635 H 0.02 0.37 0.23 -0.55 8.29 8.37 2yrbA12 TYR 635 HA 0.01 0.09 0.54 -0.75 4.56 4.44 2yrbA12 TYR 635 HB2 0.00 0.03 0.14 -0.04 3.06 3.19 2yrbA12 TYR 635 HB3 -0.01 0.10 -0.12 -0.04 2.98 2.91 2yrbA12 TYR 635 HD2 0.02 0.01 -0.28 -0.04 7.15 6.85 2yrbA12 TYR 635 HE2 0.05 0.00 -0.18 -0.04 6.85 6.68 2yrbA12 ALA 636 H 0.10 0.19 0.20 -0.55 8.40 8.34 2yrbA12 ALA 636 HA -0.12 0.24 0.87 -0.75 4.34 4.58 2yrbA12 ALA 636 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.33 2yrbA12 PHE 637 H 0.10 0.26 0.03 -0.55 8.34 8.17 2yrbA12 PHE 637 HA 0.02 0.16 0.92 -0.75 4.62 4.97 2yrbA12 PHE 637 HB2 0.07 0.03 -0.15 -0.04 3.15 3.07 2yrbA12 PHE 637 HB3 -0.05 0.05 0.02 -0.04 3.06 3.03 2yrbA12 PHE 637 HD2 0.09 -0.00 -0.20 -0.04 7.28 7.13 2yrbA12 PHE 637 HE2 -0.21 0.01 -0.13 -0.04 7.38 7.00 2yrbA12 PHE 637 HZ -0.84 0.01 -0.11 -0.04 7.32 6.33 2yrbA12 TYR 638 H -0.65 0.21 0.04 -0.55 8.29 7.33 2yrbA12 TYR 638 HA -0.77 0.06 0.23 -0.75 4.56 3.33 2yrbA12 TYR 638 HB2 -1.22 -0.05 -0.29 -0.04 3.06 1.45 2yrbA12 TYR 638 HB3 0.07 0.16 0.04 -0.04 2.98 3.21 2yrbA12 TYR 638 HD2 -0.70 0.03 -0.01 -0.04 7.15 6.43 2yrbA12 TYR 638 HE2 -0.20 0.02 -0.13 -0.04 6.85 6.49 2yrbA12 ASP 639 H -0.20 -0.01 -0.44 -0.55 8.40 7.19 2yrbA12 ASP 639 HA -0.14 -0.01 0.18 -0.75 4.63 3.90 2yrbA12 ASP 639 HB2 -0.31 0.25 0.12 -0.04 2.71 2.72 2yrbA12 ASP 639 HB3 -0.21 -0.01 0.11 -0.04 2.70 2.55 2yrbA12 PHE 640 H 0.06 -0.11 -0.26 -0.55 8.34 7.49 2yrbA12 PHE 640 HA -0.10 0.24 0.83 -0.75 4.62 4.83 2yrbA12 PHE 640 HB2 -0.13 0.17 0.02 -0.04 3.15 3.16 2yrbA12 PHE 640 HB3 -0.38 0.02 0.01 -0.04 3.06 2.67 2yrbA12 PHE 640 HD2 -0.09 0.05 -0.04 -0.04 7.28 7.16 2yrbA12 PHE 640 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.31 2yrbA12 PHE 640 HZ 0.06 -0.00 0.01 -0.04 7.32 7.35 2yrbA12 GLU 641 H 0.14 0.14 0.09 -0.55 8.60 8.42 2yrbA12 GLU 641 HA 0.01 -0.02 0.38 -0.75 4.29 3.91 2yrbA12 GLU 641 HB2 0.06 0.07 0.05 -0.04 2.09 2.23 2yrbA12 GLU 641 HB3 0.08 -0.01 0.14 -0.04 1.99 2.15 2yrbA12 GLU 641 HG2 0.00 -0.09 0.12 -0.04 2.34 2.32 2yrbA12 GLU 641 HG3 0.15 0.09 -0.02 -0.04 2.34 2.52 2yrbA12 LEU 642 H -0.00 0.05 0.19 -0.55 8.37 8.06 2yrbA12 LEU 642 HA -0.04 0.02 0.26 -0.75 4.35 3.84 2yrbA12 LEU 642 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 2yrbA12 LEU 642 HB3 0.00 -0.00 -0.06 -0.04 1.64 1.53 2yrbA12 LEU 642 HG -0.01 0.02 -0.11 -0.04 1.64 1.49 2yrbA12 LEU 642 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 2yrbA12 LEU 642 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.73 2yrbA12 GLN 643 H -0.08 0.29 0.19 -0.55 8.47 8.33 2yrbA12 GLN 643 HA 0.01 0.17 0.96 -0.75 4.36 4.74 2yrbA12 GLN 643 HB2 0.04 0.04 0.03 -0.04 2.15 2.22 2yrbA12 GLN 643 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 2yrbA12 GLN 643 HG2 0.39 -0.03 -0.08 -0.04 2.40 2.63 2yrbA12 GLN 643 HG3 -0.01 0.05 -0.10 -0.04 2.39 2.29 2yrbA12 GLN 643 HE21 0.06 -0.03 0.10 -0.04 6.97 7.06 2yrbA12 GLN 643 HE22 0.15 -0.03 0.01 -0.04 7.69 7.77 2yrbA12 THR 644 H -0.04 0.19 0.07 -0.55 8.28 7.95 2yrbA12 THR 644 HA 0.01 0.05 0.65 -0.75 4.39 4.34 2yrbA12 THR 644 HB -0.06 -0.01 0.14 -0.04 4.32 4.35 2yrbA12 THR 644 HG23 -0.04 0.05 -0.10 -0.04 1.22 1.08 2yrbA12 THR 645 H -0.03 0.28 0.29 -0.55 8.28 8.27 2yrbA12 THR 645 HA -0.44 0.10 0.47 -0.75 4.39 3.76 2yrbA12 THR 645 HB -0.11 0.04 0.09 -0.04 4.32 4.30 2yrbA12 THR 645 HG23 -0.10 -0.00 0.04 -0.04 1.22 1.12 2yrbA12 PRO 646 HA -0.04 0.02 0.45 -0.51 4.44 4.36 2yrbA12 PRO 646 HB2 0.04 0.08 -0.03 -0.04 2.28 2.33 2yrbA12 PRO 646 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2yrbA12 PRO 646 HG2 0.13 0.02 0.13 -0.04 2.03 2.27 2yrbA12 PRO 646 HG3 0.03 0.08 0.09 -0.04 2.03 2.20 2yrbA12 PRO 646 HD2 -0.13 0.02 0.21 -0.04 3.68 3.74 2yrbA12 PRO 646 HD3 -0.36 0.16 0.20 -0.04 3.65 3.61 2yrbA12 VAL 647 H -0.03 0.10 0.18 -0.55 8.24 7.93 2yrbA12 VAL 647 HA 0.14 0.10 0.46 -0.75 4.13 4.07 2yrbA12 VAL 647 HB -0.04 -0.03 0.07 -0.04 2.12 2.07 2yrbA12 VAL 647 HG13 0.06 0.02 -0.22 -0.04 0.97 0.79 2yrbA12 VAL 647 HG23 -0.27 0.01 -0.05 -0.04 0.95 0.60 2yrbA12 VAL 648 H 0.11 0.30 0.24 -0.55 8.24 8.34 2yrbA12 VAL 648 HA 0.02 0.13 0.89 -0.75 4.13 4.42 2yrbA12 VAL 648 HB -0.10 -0.04 0.06 -0.04 2.12 2.01 2yrbA12 VAL 648 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.72 2yrbA12 VAL 648 HG23 0.00 0.06 -0.33 -0.04 0.95 0.64 2yrbA12 ARG 649 H 0.02 0.15 0.10 -0.55 8.46 8.18 2yrbA12 ARG 649 HA 0.04 0.10 0.63 -0.75 4.34 4.35 2yrbA12 ARG 649 HB2 0.03 0.04 -0.03 -0.04 1.90 1.90 2yrbA12 ARG 649 HB3 0.03 -0.00 0.04 -0.04 1.80 1.82 2yrbA12 ARG 649 HG2 0.02 0.01 0.10 -0.04 1.67 1.75 2yrbA12 ARG 649 HG3 0.02 -0.01 0.19 -0.04 1.67 1.83 2yrbA12 ARG 649 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 2yrbA12 ARG 649 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2yrbA12 GLY 650 H 0.04 0.33 0.01 -0.55 8.43 8.26 2yrbA12 GLY 650 HA2 0.04 -0.07 0.27 -0.51 4.01 3.74 2yrbA12 GLY 650 HA3 0.04 0.16 0.53 -0.51 4.01 4.23 2yrbA12 LEU 651 H 0.09 0.10 0.08 -0.55 8.37 8.09 2yrbA12 LEU 651 HA 0.02 0.11 0.46 -0.75 4.35 4.19 2yrbA12 LEU 651 HB2 0.26 -0.05 0.13 -0.04 1.64 1.94 2yrbA12 LEU 651 HB3 0.03 0.01 0.02 -0.04 1.64 1.65 2yrbA12 LEU 651 HG 0.01 -0.06 0.08 -0.04 1.64 1.63 2yrbA12 LEU 651 HD13 0.07 0.01 -0.01 -0.04 0.93 0.95 2yrbA12 LEU 651 HD23 -0.15 0.02 0.07 -0.04 0.89 0.78 2yrbA12 HIS 652 H 0.26 -0.01 -0.19 -0.55 8.41 7.93 2yrbA12 HIS 652 HA 0.07 0.35 0.96 -0.75 4.63 5.26 2yrbA12 HIS 652 HB2 0.03 -0.05 0.16 -0.04 3.26 3.37 2yrbA12 HIS 652 HB3 0.03 0.04 0.08 -0.04 3.20 3.31 2yrbA12 HIS 652 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 2yrbA12 HIS 652 HE1 0.06 -0.02 -0.03 -0.04 7.75 7.71 2yrbA12 PRO 653 HA -0.05 0.07 0.28 -0.51 4.44 4.23 2yrbA12 PRO 653 HB2 -0.52 -0.06 -0.02 -0.04 2.28 1.64 2yrbA12 PRO 653 HB3 -0.13 0.12 -0.07 -0.04 2.02 1.90 2yrbA12 PRO 653 HG2 -0.34 -0.21 0.05 -0.04 2.03 1.49 2yrbA12 PRO 653 HG3 -0.07 0.12 0.04 -0.04 2.03 2.08 2yrbA12 PRO 653 HD2 0.02 0.26 0.22 -0.04 3.68 4.13 2yrbA12 PRO 653 HD3 0.09 0.42 -0.50 -0.04 3.65 3.62 2yrbA12 GLU 654 H -0.12 0.16 -0.01 -0.55 8.60 8.09 2yrbA12 GLU 654 HA -0.00 0.24 0.94 -0.75 4.29 4.71 2yrbA12 GLU 654 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 2yrbA12 GLU 654 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 2yrbA12 GLU 654 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.25 2yrbA12 GLU 654 HG3 0.03 0.14 -0.26 -0.04 2.34 2.21 2yrbA12 TYR 655 H -0.25 0.09 -0.09 -0.55 8.29 7.49 2yrbA12 TYR 655 HA 0.07 0.05 0.34 -0.75 4.56 4.26 2yrbA12 TYR 655 HB2 0.05 0.21 0.04 -0.04 3.06 3.33 2yrbA12 TYR 655 HB3 0.09 -0.07 0.05 -0.04 2.98 3.01 2yrbA12 TYR 655 HD2 0.06 0.06 -0.11 -0.04 7.15 7.12 2yrbA12 TYR 655 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 2yrbA12 ASN 656 H 0.18 0.42 0.09 -0.55 8.53 8.67 2yrbA12 ASN 656 HA -0.04 -0.03 0.21 -0.75 4.76 4.15 2yrbA12 ASN 656 HB2 0.16 0.27 -0.34 -0.04 2.88 2.94 2yrbA12 ASN 656 HB3 0.26 -0.09 0.22 -0.04 2.79 3.14 2yrbA12 ASN 656 HD21 0.12 0.18 -0.14 -0.04 7.03 7.15 2yrbA12 ASN 656 HD22 0.14 -0.07 -0.03 -0.04 7.74 7.73 2yrbA12 PHE 657 H -0.02 0.12 -0.21 -0.55 8.34 7.67 2yrbA12 PHE 657 HA 0.04 0.19 0.86 -0.75 4.62 4.96 2yrbA12 PHE 657 HB2 0.04 0.11 0.00 -0.04 3.15 3.26 2yrbA12 PHE 657 HB3 -0.02 -0.10 0.05 -0.04 3.06 2.95 2yrbA12 PHE 657 HD2 -0.01 -0.04 -0.02 -0.04 7.28 7.17 2yrbA12 PHE 657 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.21 2yrbA12 PHE 657 HZ -0.01 -0.05 -0.12 -0.04 7.32 7.10 2yrbA12 THR 658 H -0.44 0.24 0.17 -0.55 8.28 7.71 2yrbA12 THR 658 HA -0.45 0.17 0.84 -0.75 4.39 4.20 2yrbA12 THR 658 HB -0.13 0.01 -0.03 -0.04 4.32 4.13 2yrbA12 THR 658 HG23 -0.17 -0.04 -0.15 -0.04 1.22 0.82 2yrbA12 SER 659 H -0.42 0.19 0.02 -0.55 8.46 7.69 2yrbA12 SER 659 HA -0.30 0.14 0.78 -0.75 4.49 4.36 2yrbA12 SER 659 HB2 -0.34 0.02 -0.25 -0.04 3.95 3.34 2yrbA12 SER 659 HB3 -0.09 -0.05 0.02 -0.04 3.93 3.77 2yrbA12 GLN 660 H -0.28 0.19 0.12 -0.55 8.47 7.95 2yrbA12 GLN 660 HA -0.20 0.19 0.84 -0.75 4.36 4.43 2yrbA12 GLN 660 HB2 -0.20 0.00 0.07 -0.04 2.15 1.99 2yrbA12 GLN 660 HB3 -0.15 0.01 -0.06 -0.04 2.02 1.78 2yrbA12 GLN 660 HG2 -0.13 0.04 -0.12 -0.04 2.40 2.15 2yrbA12 GLN 660 HG3 -0.17 -0.09 -0.27 -0.04 2.39 1.81 2yrbA12 GLN 660 HE21 -0.07 0.02 -0.07 -0.04 6.97 6.80 2yrbA12 GLN 660 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.55 2yrbA12 TYR 661 H -0.09 0.30 0.12 -0.55 8.29 8.06 2yrbA12 TYR 661 HA -0.15 0.09 0.74 -0.75 4.56 4.49 2yrbA12 TYR 661 HB2 -0.30 0.06 -0.01 -0.04 3.06 2.77 2yrbA12 TYR 661 HB3 -0.50 0.01 -0.09 -0.04 2.98 2.37 2yrbA12 TYR 661 HD2 -0.21 -0.03 -0.11 -0.04 7.15 6.76 2yrbA12 TYR 661 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 2yrbA12 LEU 662 H 0.02 0.16 0.11 -0.55 8.37 8.11 2yrbA12 LEU 662 HA 0.04 0.12 0.69 -0.75 4.35 4.45 2yrbA12 LEU 662 HB2 0.02 -0.00 0.11 -0.04 1.64 1.72 2yrbA12 LEU 662 HB3 0.07 -0.01 0.16 -0.04 1.64 1.83 2yrbA12 LEU 662 HG 0.04 0.02 -0.03 -0.04 1.64 1.63 2yrbA12 LEU 662 HD13 0.10 0.01 -0.25 -0.04 0.93 0.74 2yrbA12 LEU 662 HD23 0.03 0.05 -0.11 -0.04 0.89 0.83 2yrbA12 VAL 663 H 0.08 0.61 0.42 -0.55 8.24 8.80 2yrbA12 VAL 663 HA 0.13 0.14 0.95 -0.75 4.13 4.60 2yrbA12 VAL 663 HB -0.24 -0.02 -0.10 -0.04 2.12 1.72 2yrbA12 VAL 663 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.71 2yrbA12 VAL 663 HG23 0.16 0.03 0.06 -0.04 0.95 1.16 2yrbA12 HIS 664 H 0.27 0.21 0.08 -0.55 8.41 8.42 2yrbA12 HIS 664 HA 0.05 0.04 0.70 -0.75 4.63 4.66 2yrbA12 HIS 664 HB2 0.04 0.01 0.06 -0.04 3.26 3.33 2yrbA12 HIS 664 HB3 0.05 0.02 0.09 -0.04 3.20 3.31 2yrbA12 HIS 664 HD2 0.04 -0.02 0.03 -0.04 6.97 6.98 2yrbA12 HIS 664 HE1 0.06 0.03 0.06 -0.04 7.75 7.86 2yrbA12 VAL 665 H 0.08 0.39 0.23 -0.55 8.24 8.39 2yrbA12 VAL 665 HA 0.02 0.00 0.40 -0.75 4.13 3.80 2yrbA12 VAL 665 HB -0.21 0.25 -0.28 -0.04 2.12 1.85 2yrbA12 VAL 665 HG13 -0.12 0.02 -0.28 -0.04 0.97 0.54 2yrbA12 VAL 665 HG23 0.09 -0.09 -0.07 -0.04 0.95 0.84 2yrbA12 ASN 666 H 0.09 0.01 0.08 -0.55 8.53 8.16 2yrbA12 ASN 666 HA 0.09 0.32 0.92 -0.75 4.76 5.33 2yrbA12 ASN 666 HB2 0.06 -0.11 0.15 -0.04 2.88 2.94 2yrbA12 ASN 666 HB3 0.04 0.09 0.03 -0.04 2.79 2.91 2yrbA12 ASN 666 HD21 0.02 0.00 -0.01 -0.04 7.03 7.01 2yrbA12 ASN 666 HD22 0.03 0.04 -0.03 -0.04 7.74 7.74 2yrbA12 ASP 667 H 0.07 0.15 0.18 -0.55 8.40 8.25 2yrbA12 ASP 667 HA 0.06 0.20 0.49 -0.75 4.63 4.62 2yrbA12 ASP 667 HB2 0.05 0.08 0.04 -0.04 2.71 2.83 2yrbA12 ASP 667 HB3 0.04 0.11 0.14 -0.04 2.70 2.95 2yrbA12 LEU 668 H 0.09 0.12 0.05 -0.55 8.37 8.08 2yrbA12 LEU 668 HA 0.09 0.07 0.32 -0.75 4.35 4.07 2yrbA12 LEU 668 HB2 0.12 -0.07 0.06 -0.04 1.64 1.71 2yrbA12 LEU 668 HB3 0.18 0.10 -0.06 -0.04 1.64 1.82 2yrbA12 LEU 668 HG 0.05 0.07 0.03 -0.04 1.64 1.76 2yrbA12 LEU 668 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2yrbA12 LEU 668 HD23 0.05 -0.02 0.06 -0.04 0.89 0.93 2yrbA12 PHE 669 H 0.25 -0.03 -1.33 -0.55 8.34 6.68 2yrbA12 PHE 669 HA 0.40 0.04 0.31 -0.75 4.62 4.61 2yrbA12 PHE 669 HB2 0.02 -0.13 -0.24 -0.04 3.15 2.77 2yrbA12 PHE 669 HB3 -0.01 0.19 0.03 -0.04 3.06 3.24 2yrbA12 PHE 669 HD2 -0.10 0.06 -0.21 -0.04 7.28 6.98 2yrbA12 PHE 669 HE2 -0.21 -0.02 -0.10 -0.04 7.38 7.01 2yrbA12 PHE 669 HZ -1.43 -0.05 -0.10 -0.04 7.32 5.70 2yrbA12 LEU 670 H 0.14 0.45 0.12 -0.55 8.37 8.54 2yrbA12 LEU 670 HA -0.07 0.11 0.53 -0.75 4.35 4.18 2yrbA12 LEU 670 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 2yrbA12 LEU 670 HB3 -0.00 0.01 0.10 -0.04 1.64 1.71 2yrbA12 LEU 670 HG 0.02 0.01 0.12 -0.04 1.64 1.75 2yrbA12 LEU 670 HD13 0.01 0.00 0.07 -0.04 0.93 0.96 2yrbA12 LEU 670 HD23 -0.03 0.02 0.04 -0.04 0.89 0.87 2yrbA12 GLN 671 H 0.03 0.46 -0.15 -0.55 8.47 8.27 2yrbA12 GLN 671 HA -0.01 0.08 0.41 -0.75 4.36 4.09 2yrbA12 GLN 671 HB2 0.05 -0.01 0.06 -0.04 2.15 2.20 2yrbA12 GLN 671 HB3 0.02 0.02 -0.02 -0.04 2.02 1.99 2yrbA12 GLN 671 HG2 0.02 0.04 -0.04 -0.04 2.40 2.37 2yrbA12 GLN 671 HG3 0.04 0.06 -0.27 -0.04 2.39 2.19 2yrbA12 GLN 671 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 2yrbA12 GLN 671 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2yrbA12 TYR 672 H 0.06 0.51 -0.20 -0.55 8.29 8.10 2yrbA12 TYR 672 HA -0.08 -0.03 0.41 -0.75 4.56 4.11 2yrbA12 TYR 672 HB2 -0.21 -0.07 0.03 -0.04 3.06 2.77 2yrbA12 TYR 672 HB3 -0.12 0.17 0.14 -0.04 2.98 3.13 2yrbA12 TYR 672 HD2 -0.09 0.02 -0.31 -0.04 7.15 6.72 2yrbA12 TYR 672 HE2 -0.65 -0.08 -0.08 -0.04 6.85 6.00 2yrbA12 ILE 673 H -0.74 0.17 -0.45 -0.55 8.25 6.68 2yrbA12 ILE 673 HA -0.21 0.08 0.48 -0.75 4.18 3.78 2yrbA12 ILE 673 HB -0.27 0.07 0.11 -0.04 1.89 1.75 2yrbA12 ILE 673 HG12 -0.49 -0.13 -0.01 -0.04 1.49 0.81 2yrbA12 ILE 673 HG13 -2.37 0.17 0.09 -0.04 1.21 -0.94 2yrbA12 ILE 673 HG23 -0.03 -0.04 -0.01 -0.04 0.93 0.81 2yrbA12 ILE 673 HD13 0.06 -0.05 -0.09 -0.04 0.88 0.77 2yrbA12 GLN 674 H -0.12 0.41 -0.17 -0.55 8.47 8.05 2yrbA12 GLN 674 HA 0.00 0.03 0.49 -0.75 4.36 4.12 2yrbA12 GLN 674 HB2 -0.02 0.04 0.20 -0.04 2.15 2.32 2yrbA12 GLN 674 HB3 -0.00 -0.06 -0.02 -0.04 2.02 1.89 2yrbA12 GLN 674 HG2 0.02 -0.02 0.03 -0.04 2.40 2.38 2yrbA12 GLN 674 HG3 -0.01 0.08 0.04 -0.04 2.39 2.46 2yrbA12 GLN 674 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2yrbA12 GLN 674 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.60 2yrbA12 LYS 675 H -0.02 0.57 -0.03 -0.55 8.42 8.39 2yrbA12 LYS 675 HA -0.00 0.02 0.54 -0.75 4.32 4.11 2yrbA12 LYS 675 HB2 0.00 -0.04 0.19 -0.04 1.87 1.98 2yrbA12 LYS 675 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 2yrbA12 LYS 675 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 2yrbA12 LYS 675 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 2yrbA12 LYS 675 HD2 0.00 0.06 -0.16 -0.04 1.69 1.55 2yrbA12 LYS 675 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 2yrbA12 LYS 675 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2yrbA12 LYS 675 HE3 0.00 -0.08 -0.03 -0.04 2.99 2.84 2yrbA12 ASN 676 H 0.02 0.11 0.09 -0.55 8.53 8.19 2yrbA12 ASN 676 HA -0.01 0.10 0.74 -0.75 4.76 4.84 2yrbA12 ASN 676 HB2 0.02 0.05 0.07 -0.04 2.88 2.97 2yrbA12 ASN 676 HB3 -0.02 -0.07 0.16 -0.04 2.79 2.81 2yrbA12 ASN 676 HD21 0.01 0.05 0.11 -0.04 7.03 7.16 2yrbA12 ASN 676 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 2yrbA12 THR 677 H -0.01 0.09 0.17 -0.55 8.28 7.98 2yrbA12 THR 677 HA 0.01 0.20 0.80 -0.75 4.39 4.65 2yrbA12 THR 677 HB -0.07 0.07 0.05 -0.04 4.32 4.32 2yrbA12 THR 677 HG23 -0.04 0.10 -0.14 -0.04 1.22 1.10 2yrbA12 ILE 678 H -0.07 0.52 0.25 -0.55 8.25 8.39 2yrbA12 ILE 678 HA -0.03 0.11 0.82 -0.75 4.18 4.33 2yrbA12 ILE 678 HB -0.10 0.04 0.12 -0.04 1.89 1.91 2yrbA12 ILE 678 HG12 0.05 -0.01 0.01 -0.04 1.49 1.50 2yrbA12 ILE 678 HG13 0.06 0.00 -0.11 -0.04 1.21 1.11 2yrbA12 ILE 678 HG23 0.06 -0.04 -0.09 -0.04 0.93 0.82 2yrbA12 ILE 678 HD13 0.27 -0.02 -0.09 -0.04 0.88 1.00 2yrbA12 THR 679 H -0.02 0.19 0.20 -0.55 8.28 8.10 2yrbA12 THR 679 HA -0.06 0.21 1.17 -0.75 4.39 4.96 2yrbA12 THR 679 HB -0.02 -0.04 0.21 -0.04 4.32 4.43 2yrbA12 THR 679 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 2yrbA12 LEU 680 H -0.10 0.38 0.16 -0.55 8.37 8.27 2yrbA12 LEU 680 HA -0.05 0.24 1.02 -0.75 4.35 4.80 2yrbA12 LEU 680 HB2 -0.51 -0.01 -0.14 -0.04 1.64 0.94 2yrbA12 LEU 680 HB3 -0.23 -0.05 0.01 -0.04 1.64 1.33 2yrbA12 LEU 680 HG -0.15 0.09 -0.21 -0.04 1.64 1.34 2yrbA12 LEU 680 HD13 -0.58 -0.01 -0.19 -0.04 0.93 0.11 2yrbA12 LEU 680 HD23 -0.12 -0.02 -0.28 -0.04 0.89 0.44 2yrbA12 GLU 681 H -0.01 0.30 0.21 -0.55 8.60 8.55 2yrbA12 GLU 681 HA -0.06 0.04 0.93 -0.75 4.29 4.45 2yrbA12 GLU 681 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 2yrbA12 GLU 681 HB3 -0.00 0.09 0.11 -0.04 1.99 2.15 2yrbA12 GLU 681 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 2yrbA12 GLU 681 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 2yrbA12 VAL 682 H -0.08 0.29 0.04 -0.55 8.24 7.93 2yrbA12 VAL 682 HA -0.33 0.30 1.07 -0.75 4.13 4.41 2yrbA12 VAL 682 HB -0.03 -0.09 0.05 -0.04 2.12 2.01 2yrbA12 VAL 682 HG13 -0.00 0.03 -0.22 -0.04 0.97 0.74 2yrbA12 VAL 682 HG23 -0.05 0.01 -0.32 -0.04 0.95 0.56 2yrbA12 HIS 683 H -1.06 0.30 0.21 -0.55 8.41 7.32 2yrbA12 HIS 683 HA -0.08 -0.02 1.09 -0.75 4.63 4.87 2yrbA12 HIS 683 HB2 -0.10 0.10 0.01 -0.04 3.26 3.23 2yrbA12 HIS 683 HB3 -0.10 -0.09 -0.14 -0.04 3.20 2.83 2yrbA12 HIS 683 HD2 -0.27 0.04 -0.17 -0.04 6.97 6.53 2yrbA12 HIS 683 HE1 -0.20 0.01 -0.01 -0.04 7.75 7.50 2yrbA12 GLN 684 H 0.03 0.38 0.36 -0.55 8.47 8.70 2yrbA12 GLN 684 HA 0.00 0.21 0.91 -0.75 4.36 4.73 2yrbA12 GLN 684 HB2 0.11 -0.06 0.06 -0.04 2.15 2.21 2yrbA12 GLN 684 HB3 -0.12 -0.04 0.02 -0.04 2.02 1.83 2yrbA12 GLN 684 HG2 0.05 0.14 0.04 -0.04 2.40 2.59 2yrbA12 GLN 684 HG3 0.07 0.01 -0.04 -0.04 2.39 2.40 2yrbA12 GLN 684 HE21 0.22 0.09 0.01 -0.04 6.97 7.24 2yrbA12 GLN 684 HE22 0.17 0.01 -0.03 -0.04 7.69 7.81 2yrbA12 ALA 685 H 0.03 0.50 0.32 -0.55 8.40 8.69 2yrbA12 ALA 685 HA 0.17 0.11 0.88 -0.75 4.34 4.75 2yrbA12 ALA 685 HB3 0.18 0.03 0.07 -0.04 1.41 1.64 2yrbA12 TYR 686 H -0.35 0.39 0.29 -0.55 8.29 8.08 2yrbA12 TYR 686 HA -0.02 0.19 0.92 -0.75 4.56 4.90 2yrbA12 TYR 686 HB2 -0.22 -0.01 -0.01 -0.04 3.06 2.77 2yrbA12 TYR 686 HB3 -0.07 -0.09 0.08 -0.04 2.98 2.86 2yrbA12 TYR 686 HD2 -0.03 -0.01 -0.53 -0.04 7.15 6.54 2yrbA12 TYR 686 HE2 0.05 -0.03 -0.15 -0.04 6.85 6.69 2yrbA12 SER 687 H 0.08 0.13 0.13 -0.55 8.46 8.25 2yrbA12 SER 687 HA 0.01 0.09 0.36 -0.75 4.49 4.20 2yrbA12 SER 687 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 2yrbA12 SER 687 HB3 0.01 0.04 0.15 -0.04 3.93 4.10 2yrbA12 THR 688 H -0.05 0.02 -0.07 -0.55 8.28 7.63 2yrbA12 THR 688 HA -0.07 0.28 0.81 -0.75 4.39 4.65 2yrbA12 THR 688 HB -0.00 0.01 0.19 -0.04 4.32 4.48 2yrbA12 THR 688 HG23 0.00 0.02 -0.23 -0.04 1.22 0.98 2yrbA12 GLU 689 H -0.26 0.15 -0.24 -0.55 8.60 7.70 2yrbA12 GLU 689 HA -0.12 0.22 0.75 -0.75 4.29 4.39 2yrbA12 GLU 689 HB2 0.08 0.01 0.03 -0.04 2.09 2.17 2yrbA12 GLU 689 HB3 -0.01 0.10 -0.06 -0.04 1.99 1.97 2yrbA12 GLU 689 HG2 -0.02 -0.26 -0.10 -0.04 2.34 1.92 2yrbA12 GLU 689 HG3 0.06 0.02 -0.14 -0.04 2.34 2.24 2yrbA12 TYR 690 H 0.16 0.25 0.16 -0.55 8.29 8.31 2yrbA12 TYR 690 HA -0.10 0.19 0.73 -0.75 4.56 4.63 2yrbA12 TYR 690 HB2 0.01 -0.03 -0.02 -0.04 3.06 2.98 2yrbA12 TYR 690 HB3 -0.01 0.04 0.05 -0.04 2.98 3.03 2yrbA12 TYR 690 HD2 0.03 0.03 -0.01 -0.04 7.15 7.15 2yrbA12 TYR 690 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.76 2yrbA12 GLU 691 H 0.16 0.35 0.25 -0.55 8.60 8.81 2yrbA12 GLU 691 HA 0.14 0.15 0.73 -0.75 4.29 4.55 2yrbA12 GLU 691 HB2 0.25 0.05 -0.22 -0.04 2.09 2.12 2yrbA12 GLU 691 HB3 0.34 -0.03 -0.06 -0.04 1.99 2.21 2yrbA12 GLU 691 HG2 0.09 0.00 -0.05 -0.04 2.34 2.34 2yrbA12 GLU 691 HG3 0.10 0.04 -0.05 -0.04 2.34 2.38 2yrbA12 THR 692 H 0.07 0.21 0.14 -0.55 8.28 8.15 2yrbA12 THR 692 HA 0.08 0.08 0.86 -0.75 4.39 4.65 2yrbA12 THR 692 HB 0.01 0.01 0.17 -0.04 4.32 4.46 2yrbA12 THR 692 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2yrbA12 ILE 693 H 0.04 0.28 0.37 -0.55 8.25 8.39 2yrbA12 ILE 693 HA 0.02 0.07 0.88 -0.75 4.18 4.39 2yrbA12 ILE 693 HB 0.13 -0.06 0.16 -0.04 1.89 2.07 2yrbA12 ILE 693 HG12 -0.05 -0.01 -0.39 -0.04 1.49 1.00 2yrbA12 ILE 693 HG13 0.31 0.02 -0.04 -0.04 1.21 1.47 2yrbA12 ILE 693 HG23 0.16 0.02 -0.02 -0.04 0.93 1.05 2yrbA12 ILE 693 HD13 0.08 0.01 0.12 -0.04 0.88 1.05 2yrbA12 ALA 694 H -0.11 0.25 0.23 -0.55 8.40 8.22 2yrbA12 ALA 694 HA -0.39 0.31 0.98 -0.75 4.34 4.48 2yrbA12 ALA 694 HB3 -0.68 0.01 -0.02 -0.04 1.41 0.68 2yrbA12 ALA 695 H -0.18 0.46 0.27 -0.55 8.40 8.40 2yrbA12 ALA 695 HA -0.08 -0.02 0.63 -0.75 4.34 4.12 2yrbA12 ALA 695 HB3 -0.06 0.05 -0.08 -0.04 1.41 1.27 2yrbA12 CYS 696 H -0.07 0.40 0.19 -0.55 8.50 8.49 2yrbA12 CYS 696 HA -0.05 0.16 0.69 -0.75 4.58 4.63 2yrbA12 CYS 696 HB2 -0.03 0.04 0.22 -0.04 2.97 3.16 2yrbA12 CYS 696 HB3 -0.04 -0.05 -0.05 -0.04 2.97 2.79 2yrbA12 GLN 697 H -0.05 0.24 0.16 -0.55 8.47 8.27 2yrbA12 GLN 697 HA -0.08 0.04 1.22 -0.75 4.36 4.78 2yrbA12 GLN 697 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.13 2yrbA12 GLN 697 HB3 -0.07 0.16 -0.01 -0.04 2.02 2.07 2yrbA12 GLN 697 HG2 -0.05 0.01 -0.15 -0.04 2.40 2.18 2yrbA12 GLN 697 HG3 -0.04 -0.10 -0.32 -0.04 2.39 1.89 2yrbA12 GLN 697 HE21 -0.03 -0.03 -0.11 -0.04 6.97 6.76 2yrbA12 GLN 697 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.55 2yrbA12 LEU 698 H -0.15 0.10 0.03 -0.55 8.37 7.80 2yrbA12 LEU 698 HA -0.17 0.06 0.52 -0.75 4.35 4.00 2yrbA12 LEU 698 HB2 -0.29 -0.04 -0.01 -0.04 1.64 1.26 2yrbA12 LEU 698 HB3 -0.51 -0.00 -0.08 -0.04 1.64 1.01 2yrbA12 LEU 698 HG -0.24 -0.05 -0.10 -0.04 1.64 1.21 2yrbA12 LEU 698 HD13 -0.53 0.00 -0.16 -0.04 0.93 0.20 2yrbA12 LEU 698 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.70 2yrbA12 LYS 699 H -0.39 0.21 0.17 -0.55 8.42 7.86 2yrbA12 LYS 699 HA -0.49 0.07 0.66 -0.75 4.32 3.81 2yrbA12 LYS 699 HB2 -0.21 0.13 0.01 -0.04 1.87 1.76 2yrbA12 LYS 699 HB3 -0.18 0.09 -0.25 -0.04 1.79 1.41 2yrbA12 LYS 699 HG2 -0.18 0.00 0.08 -0.04 1.46 1.32 2yrbA12 LYS 699 HG3 -0.43 -0.09 -0.09 -0.04 1.46 0.82 2yrbA12 LYS 699 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.56 2yrbA12 LYS 699 HD3 -0.02 0.10 -0.07 -0.04 1.68 1.65 2yrbA12 LYS 699 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 2yrbA12 LYS 699 HE3 -0.06 0.07 -0.06 -0.04 2.99 2.89 2yrbA12 PHE 700 H -0.34 0.26 0.09 -0.55 8.34 7.80 2yrbA12 PHE 700 HA -0.09 0.15 0.96 -0.75 4.62 4.88 2yrbA12 PHE 700 HB2 -0.36 0.06 0.03 -0.04 3.15 2.84 2yrbA12 PHE 700 HB3 -0.47 -0.05 -0.00 -0.04 3.06 2.49 2yrbA12 PHE 700 HD2 -0.09 0.06 -0.09 -0.04 7.28 7.11 2yrbA12 PHE 700 HE2 -0.11 0.02 -0.17 -0.04 7.38 7.07 2yrbA12 PHE 700 HZ -0.19 0.01 -0.19 -0.04 7.32 6.91 2yrbA12 HIS 701 H 0.10 0.16 0.16 -0.55 8.41 8.28 2yrbA12 HIS 701 HA 0.09 0.27 0.67 -0.75 4.63 4.90 2yrbA12 HIS 701 HB2 0.12 -0.05 0.16 -0.04 3.26 3.45 2yrbA12 HIS 701 HB3 0.08 0.04 0.02 -0.04 3.20 3.30 2yrbA12 HIS 701 HD2 0.07 -0.01 0.04 -0.04 6.97 7.03 2yrbA12 HIS 701 HE1 0.01 0.07 -0.06 -0.04 7.75 7.72 2yrbA12 GLU 702 H 0.33 0.10 0.11 -0.55 8.60 8.59 2yrbA12 GLU 702 HA 0.17 0.07 0.42 -0.75 4.29 4.20 2yrbA12 GLU 702 HB2 0.36 -0.02 0.06 -0.04 2.09 2.44 2yrbA12 GLU 702 HB3 0.17 0.05 -0.06 -0.04 1.99 2.11 2yrbA12 GLU 702 HG2 0.17 0.08 0.05 -0.04 2.34 2.60 2yrbA12 GLU 702 HG3 0.14 0.03 0.06 -0.04 2.34 2.53 2yrbA12 ILE 703 H 0.40 -0.02 -0.43 -0.55 8.25 7.65 2yrbA12 ILE 703 HA 0.25 0.14 0.17 -0.75 4.18 4.00 2yrbA12 ILE 703 HB 0.18 -0.13 -0.06 -0.04 1.89 1.84 2yrbA12 ILE 703 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.48 2yrbA12 ILE 703 HG13 0.23 -0.03 0.03 -0.04 1.21 1.40 2yrbA12 ILE 703 HG23 0.11 0.01 -0.26 -0.04 0.93 0.74 2yrbA12 ILE 703 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.86 2yrbA12 LEU 704 H 0.15 0.25 -1.05 -0.55 8.37 7.17 2yrbA12 LEU 704 HA 0.04 0.02 0.51 -0.75 4.35 4.17 2yrbA12 LEU 704 HB2 0.09 0.06 0.17 -0.04 1.64 1.92 2yrbA12 LEU 704 HB3 0.05 -0.07 0.03 -0.04 1.64 1.60 2yrbA12 LEU 704 HG 0.11 0.01 0.05 -0.04 1.64 1.77 2yrbA12 LEU 704 HD13 0.12 -0.05 0.06 -0.04 0.93 1.03 2yrbA12 LEU 704 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2yrbA12 GLU 705 H 0.09 0.14 0.13 -0.55 8.60 8.41 2yrbA12 GLU 705 HA 0.03 0.13 0.82 -0.75 4.29 4.52 2yrbA12 GLU 705 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.06 2yrbA12 GLU 705 HB3 0.04 -0.02 0.06 -0.04 1.99 2.02 2yrbA12 GLU 705 HG2 0.08 0.03 0.13 -0.04 2.34 2.54 2yrbA12 GLU 705 HG3 0.08 -0.09 0.23 -0.04 2.34 2.53 2yrbA12 LYS 706 H 0.08 0.32 0.23 -0.55 8.42 8.50 2yrbA12 LYS 706 HA 0.03 0.12 0.62 -0.75 4.32 4.33 2yrbA12 LYS 706 HB2 0.08 -0.09 -0.13 -0.04 1.87 1.69 2yrbA12 LYS 706 HB3 0.02 -0.01 0.00 -0.04 1.79 1.77 2yrbA12 LYS 706 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 2yrbA12 LYS 706 HG3 0.06 -0.06 0.00 -0.04 1.46 1.42 2yrbA12 LYS 706 HD2 0.08 -0.09 0.02 -0.04 1.69 1.65 2yrbA12 LYS 706 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 2yrbA12 LYS 706 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 2yrbA12 LYS 706 HE3 0.06 -0.02 0.01 -0.04 2.99 3.01 2yrbA12 SER 707 H 0.01 0.18 0.09 -0.55 8.46 8.19 2yrbA12 SER 707 HA 0.04 0.10 0.70 -0.75 4.49 4.57 2yrbA12 SER 707 HB2 -0.01 0.14 -0.12 -0.04 3.95 3.92 2yrbA12 SER 707 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.85 2yrbA12 GLY 708 H 0.02 0.10 0.18 -0.55 8.43 8.18 2yrbA12 GLY 708 HA2 -0.04 -0.07 0.26 -0.51 4.01 3.66 2yrbA12 GLY 708 HA3 -0.05 0.23 0.95 -0.51 4.01 4.63 2yrbA12 ARG 709 H -0.09 0.12 0.15 -0.55 8.46 8.09 2yrbA12 ARG 709 HA -0.10 0.33 0.60 -0.75 4.34 4.40 2yrbA12 ARG 709 HB2 -0.31 0.01 -0.02 -0.04 1.90 1.54 2yrbA12 ARG 709 HB3 -0.06 -0.01 0.09 -0.04 1.80 1.78 2yrbA12 ARG 709 HG2 -0.12 -0.03 0.14 -0.04 1.67 1.61 2yrbA12 ARG 709 HG3 -0.24 0.00 0.05 -0.04 1.67 1.45 2yrbA12 ARG 709 HD2 -0.14 -0.00 -0.01 -0.04 3.22 3.03 2yrbA12 ARG 709 HD3 -0.27 0.01 -0.03 -0.04 3.22 2.89 2yrbA12 ILE 710 H -0.51 0.38 0.30 -0.55 8.25 7.87 2yrbA12 ILE 710 HA -0.42 0.11 0.75 -0.75 4.18 3.87 2yrbA12 ILE 710 HB -1.10 -0.05 -0.00 -0.04 1.89 0.69 2yrbA12 ILE 710 HG12 -0.10 0.01 -0.18 -0.04 1.49 1.17 2yrbA12 ILE 710 HG13 -0.29 0.09 -1.23 -0.04 1.21 -0.26 2yrbA12 ILE 710 HG23 0.09 -0.03 -0.07 -0.04 0.93 0.88 2yrbA12 ILE 710 HD13 0.06 -0.06 -0.41 -0.04 0.88 0.43 2yrbA12 PHE 711 H -0.18 0.15 0.15 -0.55 8.34 7.90 2yrbA12 PHE 711 HA 0.10 0.17 0.79 -0.75 4.62 4.93 2yrbA12 PHE 711 HB2 0.03 -0.01 0.13 -0.04 3.15 3.26 2yrbA12 PHE 711 HB3 0.03 0.04 0.09 -0.04 3.06 3.18 2yrbA12 PHE 711 HD2 -0.02 0.02 0.04 -0.04 7.28 7.28 2yrbA12 PHE 711 HE2 -0.12 0.02 -0.03 -0.04 7.38 7.21 2yrbA12 PHE 711 HZ -0.12 0.02 -0.05 -0.04 7.32 7.13 2yrbA12 CYS 712 H 0.23 0.43 0.40 -0.55 8.50 9.01 2yrbA12 CYS 712 HA 0.16 0.08 0.60 -0.75 4.58 4.66 2yrbA12 CYS 712 HB2 0.45 0.03 -0.27 -0.04 2.97 3.14 2yrbA12 CYS 712 HB3 0.62 -0.02 -0.07 -0.04 2.97 3.46 2yrbA12 THR 713 H 0.02 0.22 0.27 -0.55 8.28 8.25 2yrbA12 THR 713 HA -0.48 0.21 0.88 -0.75 4.39 4.24 2yrbA12 THR 713 HB -0.08 0.02 0.19 -0.04 4.32 4.41 2yrbA12 THR 713 HG23 -0.07 0.03 -0.14 -0.04 1.22 1.00 2yrbA12 ALA 714 H -0.08 0.37 0.34 -0.55 8.40 8.48 2yrbA12 ALA 714 HA 0.02 0.17 0.93 -0.75 4.34 4.70 2yrbA12 ALA 714 HB3 0.09 0.03 -0.02 -0.04 1.41 1.48 2yrbA12 SER 715 H 0.01 0.15 0.22 -0.55 8.46 8.30 2yrbA12 SER 715 HA 0.03 0.15 0.86 -0.75 4.49 4.77 2yrbA12 SER 715 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 2yrbA12 SER 715 HB3 0.02 0.01 0.07 -0.04 3.93 4.00 2yrbA12 LEU 716 H 0.07 0.37 0.39 -0.55 8.37 8.66 2yrbA12 LEU 716 HA -0.00 0.16 0.95 -0.75 4.35 4.70 2yrbA12 LEU 716 HB2 0.18 0.15 0.08 -0.04 1.64 2.02 2yrbA12 LEU 716 HB3 0.05 -0.05 -0.09 -0.04 1.64 1.51 2yrbA12 LEU 716 HG 0.02 0.01 -0.39 -0.04 1.64 1.23 2yrbA12 LEU 716 HD13 0.07 -0.00 -0.31 -0.04 0.93 0.65 2yrbA12 LEU 716 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 2yrbA12 ILE 717 H -0.08 0.25 0.22 -0.55 8.25 8.10 2yrbA12 ILE 717 HA 0.06 0.37 1.06 -0.75 4.18 4.93 2yrbA12 ILE 717 HB -0.03 0.05 0.06 -0.04 1.89 1.93 2yrbA12 ILE 717 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.40 2yrbA12 ILE 717 HG13 0.04 0.17 -0.10 -0.04 1.21 1.28 2yrbA12 ILE 717 HG23 0.01 0.05 -0.25 -0.04 0.93 0.69 2yrbA12 ILE 717 HD13 0.00 -0.03 -0.18 -0.04 0.88 0.63 2yrbA12 GLY 718 H 0.05 0.36 0.19 -0.55 8.43 8.48 2yrbA12 GLY 718 HA2 -0.34 0.38 0.85 -0.51 4.01 4.39 2yrbA12 GLY 718 HA3 0.03 -0.19 0.42 -0.51 4.01 3.76 2yrbA12 THR 719 H -0.09 0.60 0.20 -0.55 8.28 8.44 2yrbA12 THR 719 HA -0.03 0.17 0.51 -0.75 4.39 4.29 2yrbA12 THR 719 HB -0.01 0.03 -0.02 -0.04 4.32 4.27 2yrbA12 THR 719 HG23 -0.05 0.01 -0.26 -0.04 1.22 0.87 2yrbA12 LYS 720 H 0.01 0.07 0.16 -0.55 8.42 8.12 2yrbA12 LYS 720 HA 0.01 0.21 0.61 -0.75 4.32 4.40 2yrbA12 LYS 720 HB2 0.04 -0.07 0.15 -0.04 1.87 1.93 2yrbA12 LYS 720 HB3 0.02 0.06 0.02 -0.04 1.79 1.86 2yrbA12 LYS 720 HG2 0.02 0.05 0.02 -0.04 1.46 1.50 2yrbA12 LYS 720 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2yrbA12 LYS 720 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2yrbA12 LYS 720 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 2yrbA12 LYS 720 HE2 0.04 0.17 0.03 -0.04 2.99 3.20 2yrbA12 LYS 720 HE3 0.05 -0.09 0.10 -0.04 2.99 3.01 2yrbA12 GLY 721 H 0.05 0.00 0.03 -0.55 8.43 7.97 2yrbA12 GLY 721 HA2 0.04 0.16 0.40 -0.51 4.01 4.10 2yrbA12 GLY 721 HA3 0.08 -0.02 0.27 -0.51 4.01 3.83 2yrbA12 ASP 722 H 0.04 -0.07 -0.75 -0.55 8.40 7.07 2yrbA12 ASP 722 HA 0.02 0.34 0.20 -0.75 4.63 4.44 2yrbA12 ASP 722 HB2 0.03 0.19 0.00 -0.04 2.71 2.89 2yrbA12 ASP 722 HB3 0.02 -0.07 0.14 -0.04 2.70 2.76 2yrbA12 ILE 723 H 0.11 -0.08 -0.15 -0.55 8.25 7.58 2yrbA12 ILE 723 HA 0.08 0.27 0.69 -0.75 4.18 4.47 2yrbA12 ILE 723 HB 0.31 -0.08 0.07 -0.04 1.89 2.14 2yrbA12 ILE 723 HG12 0.07 0.11 -0.11 -0.04 1.49 1.53 2yrbA12 ILE 723 HG13 0.11 -0.10 -0.30 -0.04 1.21 0.88 2yrbA12 ILE 723 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.76 2yrbA12 ILE 723 HD13 0.10 0.00 -0.06 -0.04 0.88 0.88 2yrbA12 PRO 724 HA 0.06 0.11 0.49 -0.51 4.44 4.59 2yrbA12 PRO 724 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 2yrbA12 PRO 724 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 2yrbA12 PRO 724 HG2 0.05 -0.05 0.13 -0.04 2.03 2.11 2yrbA12 PRO 724 HG3 0.04 0.10 0.12 -0.04 2.03 2.24 2yrbA12 PRO 724 HD2 0.06 0.04 0.29 -0.04 3.68 4.03 2yrbA12 PRO 724 HD3 0.05 0.45 0.32 -0.04 3.65 4.43 2yrbA12 ASN 725 H 0.08 0.14 -0.12 -0.55 8.53 8.09 2yrbA12 ASN 725 HA 0.08 0.19 0.70 -0.75 4.76 4.98 2yrbA12 ASN 725 HB2 0.05 0.01 0.12 -0.04 2.88 3.02 2yrbA12 ASN 725 HB3 0.04 -0.08 0.19 -0.04 2.79 2.91 2yrbA12 ASN 725 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2yrbA12 ASN 725 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 2yrbA12 PHE 726 H 0.23 0.56 -0.58 -0.55 8.34 8.00 2yrbA12 PHE 726 HA 0.08 -0.04 0.42 -0.75 4.62 4.32 2yrbA12 PHE 726 HB2 0.06 0.13 -0.03 -0.04 3.15 3.26 2yrbA12 PHE 726 HB3 0.08 0.05 -0.22 -0.04 3.06 2.93 2yrbA12 PHE 726 HD2 0.14 -0.01 -0.16 -0.04 7.28 7.21 2yrbA12 PHE 726 HE2 0.13 0.00 -0.07 -0.04 7.38 7.40 2yrbA12 PHE 726 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.19 2yrbA12 GLY 727 H 0.21 0.28 0.08 -0.55 8.43 8.45 2yrbA12 GLY 727 HA2 0.06 -0.10 0.25 -0.51 4.01 3.72 2yrbA12 GLY 727 HA3 0.10 0.28 0.66 -0.51 4.01 4.54 2yrbA12 THR 728 H -0.07 0.21 0.06 -0.55 8.28 7.94 2yrbA12 THR 728 HA -0.01 0.29 1.14 -0.75 4.39 5.05 2yrbA12 THR 728 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 2yrbA12 THR 728 HG23 -0.02 0.07 -0.03 -0.04 1.22 1.21 2yrbA12 VAL 729 H -0.02 0.61 0.38 -0.55 8.24 8.66 2yrbA12 VAL 729 HA -0.03 0.11 1.05 -0.75 4.13 4.51 2yrbA12 VAL 729 HB 0.02 0.04 -0.05 -0.04 2.12 2.08 2yrbA12 VAL 729 HG13 0.08 0.04 0.01 -0.04 0.97 1.06 2yrbA12 VAL 729 HG23 0.15 -0.01 -0.10 -0.04 0.95 0.95 2yrbA12 GLU 730 H 0.06 0.49 0.36 -0.55 8.60 8.96 2yrbA12 GLU 730 HA -0.11 0.21 1.13 -0.75 4.29 4.76 2yrbA12 GLU 730 HB2 0.09 0.17 0.28 -0.04 2.09 2.58 2yrbA12 GLU 730 HB3 0.10 -0.01 0.08 -0.04 1.99 2.13 2yrbA12 GLU 730 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 2yrbA12 GLU 730 HG3 0.00 -0.05 -0.22 -0.04 2.34 2.04 2yrbA12 TYR 731 H -0.18 0.49 0.37 -0.55 8.29 8.41 2yrbA12 TYR 731 HA 0.29 0.05 0.71 -0.75 4.56 4.86 2yrbA12 TYR 731 HB2 0.15 -0.06 -0.06 -0.04 3.06 3.05 2yrbA12 TYR 731 HB3 0.13 0.05 -0.20 -0.04 2.98 2.92 2yrbA12 TYR 731 HD2 0.24 0.01 -0.50 -0.04 7.15 6.87 2yrbA12 TYR 731 HE2 0.31 -0.03 -0.22 -0.04 6.85 6.88 2yrbA12 TRP 732 H 0.24 0.25 0.11 -0.55 7.97 8.02 2yrbA12 TRP 732 HA 0.20 0.19 0.80 -0.75 4.62 5.06 2yrbA12 TRP 732 HB2 -0.18 0.02 0.04 -0.04 3.23 3.07 2yrbA12 TRP 732 HB3 0.08 0.03 -0.16 -0.04 3.23 3.14 2yrbA12 TRP 732 HD1 0.22 -0.03 0.01 -0.04 7.22 7.37 2yrbA12 TRP 732 HE1 -0.21 0.03 -0.02 -0.04 10.20 9.96 2yrbA12 TRP 732 HE3 -0.26 0.06 -0.29 -0.04 7.59 7.06 2yrbA12 TRP 732 HZ2 -0.24 0.02 -0.06 -0.04 7.44 7.12 2yrbA12 TRP 732 HZ3 -0.19 -0.03 -0.14 -0.04 7.13 6.73 2yrbA12 TRP 732 HH2 -0.15 0.01 -0.07 -0.04 7.19 6.94 2yrbA12 PHE 733 H -0.12 0.24 0.23 -0.55 8.34 8.13 2yrbA12 PHE 733 HA -0.71 0.29 0.97 -0.75 4.62 4.42 2yrbA12 PHE 733 HB2 -0.83 0.00 -0.01 -0.04 3.15 2.28 2yrbA12 PHE 733 HB3 -0.67 -0.04 -0.04 -0.04 3.06 2.27 2yrbA12 PHE 733 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 2yrbA12 PHE 733 HE2 0.24 0.02 -0.11 -0.04 7.38 7.49 2yrbA12 PHE 733 HZ 0.19 -0.19 -0.08 -0.04 7.32 7.20 2yrbA12 ARG 734 H -0.68 0.27 0.19 -0.55 8.46 7.68 2yrbA12 ARG 734 HA -0.15 0.25 0.33 -0.75 4.34 4.01 2yrbA12 ARG 734 HB2 0.14 0.03 -0.27 -0.04 1.90 1.77 2yrbA12 ARG 734 HB3 -0.20 0.04 0.08 -0.04 1.80 1.68 2yrbA12 ARG 734 HG2 -0.03 0.04 -0.22 -0.04 1.67 1.42 2yrbA12 ARG 734 HG3 -0.02 -0.17 -0.14 -0.04 1.67 1.30 2yrbA12 ARG 734 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2yrbA12 ARG 734 HD3 0.26 0.00 -0.06 -0.04 3.22 3.38 2yrbA12 LEU 735 H 0.01 0.11 0.14 -0.55 8.37 8.08 2yrbA12 LEU 735 HA 0.13 0.32 1.03 -0.75 4.35 5.08 2yrbA12 LEU 735 HB2 0.46 -0.00 -0.03 -0.04 1.64 2.02 2yrbA12 LEU 735 HB3 0.09 -0.11 0.22 -0.04 1.64 1.79 2yrbA12 LEU 735 HG -0.09 -0.01 -0.22 -0.04 1.64 1.28 2yrbA12 LEU 735 HD13 -0.12 0.01 -0.11 -0.04 0.93 0.67 2yrbA12 LEU 735 HD23 -0.59 0.02 -0.02 -0.04 0.89 0.26 2yrbA12 ARG 736 H 0.02 0.47 0.19 -0.55 8.46 8.59 2yrbA12 ARG 736 HA -0.00 0.11 0.72 -0.75 4.34 4.41 2yrbA12 ARG 736 HB2 -0.01 -0.05 -0.24 -0.04 1.90 1.56 2yrbA12 ARG 736 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 2yrbA12 ARG 736 HG2 -0.00 0.07 0.06 -0.04 1.67 1.75 2yrbA12 ARG 736 HG3 -0.01 -0.00 0.11 -0.04 1.67 1.73 2yrbA12 ARG 736 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.19 2yrbA12 ARG 736 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 2yrbA12 VAL 737 H 0.00 0.09 0.15 -0.55 8.24 7.94 2yrbA12 VAL 737 HA 0.02 0.36 0.45 -0.75 4.13 4.21 2yrbA12 VAL 737 HB 0.01 0.04 0.20 -0.04 2.12 2.33 2yrbA12 VAL 737 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2yrbA12 VAL 737 HG23 0.02 -0.05 -0.08 -0.04 0.95 0.80 2yrbA12 SER 738 H 0.02 0.24 -0.09 -0.55 8.46 8.08 2yrbA12 SER 738 HA 0.00 0.21 0.79 -0.75 4.49 4.74 2yrbA12 SER 738 HB2 0.01 -0.02 -0.20 -0.04 3.95 3.70 2yrbA12 SER 738 HB3 0.02 0.01 -0.04 -0.04 3.93 3.87 2yrbA12 GLY 739 H 0.01 0.03 -0.17 -0.55 8.43 7.75 2yrbA12 GLY 739 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2yrbA12 GLY 739 HA3 0.01 0.13 0.38 -0.51 4.01 4.03 2yrbA12 PRO 740 HA 0.02 -0.03 0.44 -0.51 4.44 4.36 2yrbA12 PRO 740 HB2 0.01 0.12 0.00 -0.04 2.28 2.38 2yrbA12 PRO 740 HB3 0.02 -0.01 0.15 -0.04 2.02 2.13 2yrbA12 PRO 740 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 2yrbA12 PRO 740 HG3 0.01 0.08 0.08 -0.04 2.03 2.17 2yrbA12 PRO 740 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2yrbA12 PRO 740 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 2yrbA12 SER 741 H 0.01 0.22 0.14 -0.55 8.46 8.29 2yrbA12 SER 741 HA 0.01 0.03 0.43 -0.75 4.49 4.20 2yrbA12 SER 741 HB2 0.01 0.29 -0.19 -0.04 3.95 4.02 2yrbA12 SER 741 HB3 0.01 -0.02 -0.11 -0.04 3.93 3.77 2yrbA12 SER 742 H 0.00 0.15 0.13 -0.55 8.46 8.19 2yrbA12 SER 742 HA -0.00 0.01 0.33 -0.75 4.49 4.08 2yrbA12 SER 742 HB2 -0.01 0.15 -0.27 -0.04 3.95 3.78 2yrbA12 SER 742 HB3 -0.01 0.00 0.27 -0.04 3.93 4.15 2yrbA12 GLY 743 H 0.00 0.06 -0.22 -0.55 8.43 7.73 2yrbA12 GLY 743 HA2 0.00 0.08 0.12 -0.51 4.01 3.70 2yrbA12 GLY 743 HA3 0.00 0.19 0.29 -0.51 4.01 3.98